38namespace Integrators {
60 context()->parallel_try_catch([&]() {
61 m_instance = std::make_shared<::NptIsoParameters>(
ext_pressure, piston,
62 direction, cubic_box);
Vector implementation and trait types for boost qvm interoperability.
void add_parameters(std::vector< AutoParameter > &¶ms)
void do_construct(VariantMap const ¶ms) override
::NptIsoParameters const & get_instance() const
void on_thermostat_param_change()
std::shared_ptr< Propagation > propagation
static DEVICE_QUALIFIER constexpr Vector< T, N > broadcast(typename Base::value_type const &value)
Create a vector that has all entries set to the same value.
This file contains the defaults for ESPResSo.
T get_value(Variant const &v)
Extract value of specific type T from a Variant.
std::unordered_map< std::string, Variant > VariantMap
Exports for the NpT code.
static SteepestDescentParameters params
Currently active steepest descent instance.
double p_ext
desired pressure to which the algorithm strives to
bool cubic_box
Set this flag if you want all box dimensions to be identical.
Utils::Vector< bool, 3 > get_direction() const
double piston
mass of a virtual piston representing the shaken box
static constexpr const ReadOnly read_only